2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C36H42N2O3S — CID 118074275

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4)ccc3C2)cc1
InChIInChI=1S/C36H42N2O3S/c1-36(2,3)32-14-11-29(12-15-32)21-23-38-24-22-30-26-35(20-13-31(30)27-38)42(39,40)37-33-16-18-34(19-17-33)41-25-7-10-28-8-5-4-6-9-28/h4-6,8-9,11-20,26,37H,7,10,21-25,27H2,1-3H3
InChIKeyAGRDJVLBVFCISS-UHFFFAOYSA-N
MW582.81 g/mol
LogP7.40
Rot. Bonds11

About 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074275) has the molecular formula C36H42N2O3S and a molecular weight of 582.81 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074275
Molecular FormulaC36H42N2O3S
Molecular Weight582.81 g/mol
Exact Mass582.29
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4)ccc3C2)cc1
InChIInChI=1S/C36H42N2O3S/c1-36(2,3)32-14-11-29(12-15-32)21-23-38-24-22-30-26-35(20-13-31(30)27-38)42(39,40)37-33-16-18-34(19-17-33)41-25-7-10-28-8-5-4-6-9-28/h4-6,8-9,11-20,26,37H,7,10,21-25,27H2,1-3H3
InChIKeyAGRDJVLBVFCISS-UHFFFAOYSA-N
XLogP7.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074363
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074357
6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 59158831
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074271
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 102594397
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074275) is 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4)ccc3C2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is AGRDJVLBVFCISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O3S/c1-36(2,3)32-14-11-29(12-15-32)21-23-38-24-22-30-26-35(20-13-31(30)27-38)42(39,40)37-33-16-18-34(19-17-33)41-25-7-10-28-8-5-4-6-9-28/h4-6,8-9,11-20,26,37H,7,10,21-25,27H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 582.81 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).